methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate

C22H16O5 — CID 102039954

IUPACmethyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
SMILESCOC(=O)c1cc2c(=O)oc3ccccc3c2c(Cc2ccccc2)c1O
InChIInChI=1S/C22H16O5/c1-26-21(24)17-12-16-19(14-9-5-6-10-18(14)27-22(16)25)15(20(17)23)11-13-7-3-2-4-8-13/h2-10,12,23H,11H2,1H3
InChIKeyYPLALUFMDPJCAV-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.03
Rot. Bonds3

About methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate

methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate (PubChem CID 102039954) has the molecular formula C22H16O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate.

Molecular Properties

Compound Namemethyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
PubChem CID102039954
Molecular FormulaC22H16O5
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC Namemethyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
SMILESCOC(=O)c1cc2c(=O)oc3ccccc3c2c(Cc2ccccc2)c1O
InChIInChI=1S/C22H16O5/c1-26-21(24)17-12-16-19(14-9-5-6-10-18(14)27-22(16)25)15(20(17)23)11-13-7-3-2-4-8-13/h2-10,12,23H,11H2,1H3
InChIKeyYPLALUFMDPJCAV-UHFFFAOYSA-N
XLogP4.03
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate
CID 102039955
methyl 9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039945
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
CID 172712410
CID 172712410
(3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate
CID 3988486
3-acetyl-4-benzylchromen-2-one
CID 100994271
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate
CID 71493069
ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate
CID 87515912
2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
CID 125428588

Frequently Asked Questions

What is the IUPAC name of methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate?
The IUPAC name of methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate (CID 102039954) is methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate.
What is the SMILES notation for methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate?
The canonical SMILES for methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate is COC(=O)c1cc2c(=O)oc3ccccc3c2c(Cc2ccccc2)c1O.
What is the InChIKey of methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate?
The InChIKey is YPLALUFMDPJCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5/c1-26-21(24)17-12-16-19(14-9-5-6-10-18(14)27-22(16)25)15(20(17)23)11-13-7-3-2-4-8-13/h2-10,12,23H,11H2,1H3.
What are the key properties of methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate?
methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate is sourced from PubChem (CID 102039954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).